Density-functional theory based molecular dynamics...

Computational Materials Science 2018 / 03 Vol. 144

Density-functional theory based molecular dynamics simulation of tetrahedrite thermoelectrics: Effect of cell size and basis sets

Li, Junchao, Weller, Daniel P., Morelli, Donald T., Lai, Wei
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Volume:
144
Language:
english
Journal:
Computational Materials Science
DOI:
10.1016/j.commatsci.2017.12.047
Date:
March, 2018
File:
PDF, 1.87 MB
english, 2018
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